2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile

C12H14ClFN4O — CID 88548781

IUPAC2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
SMILESN#CC[C@@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C12H14ClFN4O/c13-11-16-7-9(14)10(18-11)17-8-2-1-3-12(19,6-8)4-5-15/h7-8,19H,1-4,6H2,(H,16,17,18)/t8-,12-/m0/s1
InChIKeyFIPNTFRTZMYFIW-UFBFGSQYSA-N
MW284.72 g/mol
LogP2.27
Rot. Bonds3

About 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile

2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile (PubChem CID 88548781) has the molecular formula C12H14ClFN4O and a molecular weight of 284.72 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
PubChem CID88548781
Molecular FormulaC12H14ClFN4O
Molecular Weight284.72 g/mol
Exact Mass284.08
IUPAC Name2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
SMILESN#CC[C@@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C12H14ClFN4O/c13-11-16-7-9(14)10(18-11)17-8-2-1-3-12(19,6-8)4-5-15/h7-8,19H,1-4,6H2,(H,16,17,18)/t8-,12-/m0/s1
InChIKeyFIPNTFRTZMYFIW-UFBFGSQYSA-N
XLogP2.27
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile?
The IUPAC name of 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile (CID 88548781) is 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile is N#CC[C@@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile?
The InChIKey is FIPNTFRTZMYFIW-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H14ClFN4O/c13-11-16-7-9(14)10(18-11)17-8-2-1-3-12(19,6-8)4-5-15/h7-8,19H,1-4,6H2,(H,16,17,18)/t8-,12-/m0/s1.
What are the key properties of 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile?
2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile has a molecular weight of 284.72 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile is sourced from PubChem (CID 88548781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).